N-(diaminomethylidene)-4-(1-iodopropan-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide

C15H19IN4O3 — CID 163726716

IUPACN-(diaminomethylidene)-4-(1-iodopropan-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCC(CI)N1C(=O)C(C)(C)Oc2ccc(C(=O)N=C(N)N)cc21
InChIInChI=1S/C15H19IN4O3/c1-8(7-16)20-10-6-9(12(21)19-14(17)18)4-5-11(10)23-15(2,3)13(20)22/h4-6,8H,7H2,1-3H3,(H4,17,18,19,21)
InChIKeyKWFOKZHUOICVFT-UHFFFAOYSA-N
MW430.25 g/mol
LogP1.43
Rot. Bonds3

About N-(diaminomethylidene)-4-(1-iodopropan-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide

N-(diaminomethylidene)-4-(1-iodopropan-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 163726716) has the molecular formula C15H19IN4O3 and a molecular weight of 430.25 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(1-iodopropan-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(1-iodopropan-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID163726716
Molecular FormulaC15H19IN4O3
Molecular Weight430.25 g/mol
Exact Mass430.05
IUPAC NameN-(diaminomethylidene)-4-(1-iodopropan-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCC(CI)N1C(=O)C(C)(C)Oc2ccc(C(=O)N=C(N)N)cc21
InChIInChI=1S/C15H19IN4O3/c1-8(7-16)20-10-6-9(12(21)19-14(17)18)4-5-11(10)23-15(2,3)13(20)22/h4-6,8H,7H2,1-3H3,(H4,17,18,19,21)
InChIKeyKWFOKZHUOICVFT-UHFFFAOYSA-N
XLogP1.43
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-(1-iodopropan-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-4-(1-iodopropan-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (CID 163726716) is N-(diaminomethylidene)-4-(1-iodopropan-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(1-iodopropan-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-4-(1-iodopropan-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is CC(CI)N1C(=O)C(C)(C)Oc2ccc(C(=O)N=C(N)N)cc21.
What is the InChIKey of N-(diaminomethylidene)-4-(1-iodopropan-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is KWFOKZHUOICVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN4O3/c1-8(7-16)20-10-6-9(12(21)19-14(17)18)4-5-11(10)23-15(2,3)13(20)22/h4-6,8H,7H2,1-3H3,(H4,17,18,19,21).
What are the key properties of N-(diaminomethylidene)-4-(1-iodopropan-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
N-(diaminomethylidene)-4-(1-iodopropan-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 430.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(1-iodopropan-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 163726716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).